CID 389763

Nsc686359

Structural Information

Molecular Formula
C19H25N5O2S
SMILES
CN(C)CCNC1=C2C(=C(C=C1)NCCN(C)C)C(=O)C3=C(C2=O)N=CS3
InChI
InChI=1S/C19H25N5O2S/c1-23(2)9-7-20-12-5-6-13(21-8-10-24(3)4)15-14(12)17(25)16-19(18(15)26)27-11-22-16/h5-6,11,20-21H,7-10H2,1-4H3
InChIKey
JMDAJKDMUPMFLN-UHFFFAOYSA-N
Compound name
5,8-bis[2-(dimethylamino)ethylamino]benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.17288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18016 189.5
[M+Na]+ 410.16210 195.5
[M-H]- 386.16560 195.8
[M+NH4]+ 405.20670 204.6
[M+K]+ 426.13604 192.3
[M+H-H2O]+ 370.17014 181.2
[M+HCOO]- 432.17108 208.6
[M+CH3COO]- 446.18673 238.1
[M+Na-2H]- 408.14755 191.3
[M]+ 387.17233 195.8
[M]- 387.17343 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.